NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
628459 |
5xo3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xo3
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 145
_Distance_constraint_stats_list.Viol_count 1450
_Distance_constraint_stats_list.Viol_total 5756.418
_Distance_constraint_stats_list.Viol_max 0.621
_Distance_constraint_stats_list.Viol_rms 0.1344
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0992
_Distance_constraint_stats_list.Viol_average_violations_only 0.1985
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LYS 2.018 0.071 14 0 "[ . 1 . 2]"
1 5 PRO 3.589 0.082 5 0 "[ . 1 . 2]"
1 6 VAL 7.595 0.122 5 0 "[ . 1 . 2]"
1 7 PRO 3.207 0.082 17 0 "[ . 1 . 2]"
1 8 ILE 25.366 0.335 16 0 "[ . 1 . 2]"
1 9 ILE 43.187 0.353 6 0 "[ . 1 . 2]"
1 10 TYR 39.625 0.621 18 20 [*-***************+**]
1 11 CYS 22.605 0.322 15 0 "[ . 1 . 2]"
1 12 ASN 32.522 0.418 19 0 "[ . 1 . 2]"
1 13 ARG 17.651 0.392 20 0 "[ . 1 . 2]"
1 14 ARG 45.299 0.401 10 0 "[ . 1 . 2]"
1 15 THR 41.561 0.392 14 0 "[ . 1 . 2]"
1 16 GLY 35.063 0.401 10 0 "[ . 1 . 2]"
1 17 LYS 52.752 0.448 16 0 "[ . 1 . 2]"
1 18 CYS 34.185 0.377 1 0 "[ . 1 . 2]"
1 19 GLN 56.323 0.621 18 20 [*-***************+**]
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 33.202 0.335 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 LYS H 1 3 LYS HA . . 3.000 2.941 2.921 2.948 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 3 LYS QB . . 3.200 2.794 2.408 3.105 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS H 1 3 LYS QG . . 3.300 2.428 2.004 3.255 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS HA 1 4 LYS H . . 2.500 2.224 2.164 2.316 . 0 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 4 LYS HA . . 3.000 2.909 2.908 2.910 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 4 LYS QB . . 3.200 3.016 2.771 3.198 . 0 0 "[ . 1 . 2]" 1
7 1 4 LYS H 1 4 LYS QG . . 3.300 2.687 2.235 3.252 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 5 PRO QD . . 4.100 4.131 4.130 4.132 0.032 6 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 6 VAL QG . . 4.300 4.370 4.370 4.371 0.071 14 0 "[ . 1 . 2]" 1
10 1 5 PRO HA 1 5 PRO QD . . 3.300 3.381 3.381 3.382 0.082 5 0 "[ . 1 . 2]" 1
11 1 5 PRO HA 1 6 VAL H . . 3.500 2.160 2.159 2.160 . 0 0 "[ . 1 . 2]" 1
12 1 5 PRO QB 1 6 VAL H . . 3.200 3.267 3.266 3.269 0.069 18 0 "[ . 1 . 2]" 1
13 1 6 VAL H 1 6 VAL HA . . 2.900 2.946 2.946 2.947 0.047 9 0 "[ . 1 . 2]" 1
14 1 6 VAL H 1 6 VAL HB . . 2.700 2.820 2.818 2.822 0.122 5 0 "[ . 1 . 2]" 1
15 1 6 VAL H 1 6 VAL QG . . 2.800 2.537 2.530 2.546 . 0 0 "[ . 1 . 2]" 1
16 1 6 VAL H 1 7 PRO QD . . 4.000 4.076 4.075 4.078 0.078 17 0 "[ . 1 . 2]" 1
17 1 6 VAL QG 1 21 PHE QD . . 4.000 2.020 2.018 2.024 . 0 0 "[ . 1 . 2]" 1
18 1 7 PRO HA 1 7 PRO QD . . 3.300 3.381 3.381 3.382 0.082 17 0 "[ . 1 . 2]" 1
19 1 7 PRO QB 1 7 PRO QD . . 3.500 2.766 2.766 2.767 . 0 0 "[ . 1 . 2]" 1
20 1 7 PRO QB 1 8 ILE H . . 3.300 3.303 3.300 3.305 0.005 9 0 "[ . 1 . 2]" 1
21 1 7 PRO QD 1 8 ILE H . . 4.000 2.615 2.614 2.615 . 0 0 "[ . 1 . 2]" 1
22 1 7 PRO QG 1 8 ILE H . . 3.800 2.497 2.493 2.500 . 0 0 "[ . 1 . 2]" 1
23 1 8 ILE H 1 8 ILE HA . . 2.800 2.872 2.870 2.873 0.073 9 0 "[ . 1 . 2]" 1
24 1 8 ILE H 1 8 ILE HB . . 3.500 3.598 3.598 3.599 0.099 7 0 "[ . 1 . 2]" 1
25 1 8 ILE H 1 8 ILE MD . . 2.900 3.152 3.151 3.154 0.254 18 0 "[ . 1 . 2]" 1
26 1 8 ILE H 1 8 ILE QG . . 2.800 2.714 2.711 2.715 . 0 0 "[ . 1 . 2]" 1
27 1 8 ILE H 1 8 ILE MG . . 3.400 1.898 1.892 1.904 . 0 0 "[ . 1 . 2]" 1
28 1 8 ILE H 1 9 ILE H . . 4.600 4.533 4.532 4.534 . 0 0 "[ . 1 . 2]" 1
29 1 8 ILE HA 1 9 ILE H . . 2.500 2.587 2.587 2.588 0.088 18 0 "[ . 1 . 2]" 1
30 1 8 ILE MD 1 21 PHE QD . . 3.700 3.284 3.282 3.288 . 0 0 "[ . 1 . 2]" 1
31 1 8 ILE MD 1 21 PHE HZ . . 4.100 4.398 4.397 4.400 0.300 4 0 "[ . 1 . 2]" 1
32 1 8 ILE QG 1 9 ILE H . . 3.500 2.438 2.436 2.440 . 0 0 "[ . 1 . 2]" 1
33 1 8 ILE MG 1 9 ILE H . . 3.500 3.834 3.833 3.835 0.335 16 0 "[ . 1 . 2]" 1
34 1 8 ILE MG 1 21 PHE QD . . 3.900 4.022 4.021 4.024 0.124 13 0 "[ . 1 . 2]" 1
35 1 9 ILE H 1 9 ILE HA . . 2.900 2.939 2.939 2.940 0.040 18 0 "[ . 1 . 2]" 1
36 1 9 ILE H 1 9 ILE HB . . 3.500 3.852 3.851 3.853 0.353 6 0 "[ . 1 . 2]" 1
37 1 9 ILE H 1 9 ILE MD . . 2.700 2.968 2.967 2.970 0.270 15 0 "[ . 1 . 2]" 1
38 1 9 ILE H 1 9 ILE QG . . 2.800 2.154 2.153 2.155 . 0 0 "[ . 1 . 2]" 1
39 1 9 ILE H 1 9 ILE MG . . 2.800 2.914 2.913 2.915 0.115 7 0 "[ . 1 . 2]" 1
40 1 9 ILE H 1 10 TYR H . . 4.200 4.424 4.423 4.425 0.225 6 0 "[ . 1 . 2]" 1
41 1 9 ILE HA 1 10 TYR H . . 2.500 2.541 2.541 2.542 0.042 16 0 "[ . 1 . 2]" 1
42 1 9 ILE HB 1 10 TYR H . . 2.900 2.109 2.108 2.110 . 0 0 "[ . 1 . 2]" 1
43 1 9 ILE MD 1 10 TYR H . . 2.800 2.505 2.503 2.507 . 0 0 "[ . 1 . 2]" 1
44 1 9 ILE MD 1 19 GLN H . . 3.200 3.409 3.408 3.410 0.210 11 0 "[ . 1 . 2]" 1
45 1 9 ILE QG 1 10 TYR H . . 3.800 3.835 3.834 3.836 0.036 9 0 "[ . 1 . 2]" 1
46 1 9 ILE QG 1 19 GLN H . . 5.000 5.268 5.266 5.271 0.271 15 0 "[ . 1 . 2]" 1
47 1 9 ILE MG 1 10 TYR H . . 3.400 3.586 3.585 3.587 0.187 6 0 "[ . 1 . 2]" 1
48 1 10 TYR H 1 10 TYR HA . . 2.900 2.947 2.946 2.948 0.048 12 0 "[ . 1 . 2]" 1
49 1 10 TYR H 1 10 TYR QB . . 2.700 2.474 2.473 2.475 . 0 0 "[ . 1 . 2]" 1
50 1 10 TYR H 1 19 GLN H . . 3.000 3.289 3.288 3.291 0.291 15 0 "[ . 1 . 2]" 1
51 1 10 TYR H 1 19 GLN QB . . 3.800 2.608 2.606 2.611 . 0 0 "[ . 1 . 2]" 1
52 1 10 TYR H 1 19 GLN QG . . 4.100 3.882 3.880 3.885 . 0 0 "[ . 1 . 2]" 1
53 1 10 TYR H 1 21 PHE H . . 3.700 3.866 3.864 3.869 0.169 20 0 "[ . 1 . 2]" 1
54 1 10 TYR H 1 21 PHE QD . . 4.200 4.280 4.278 4.282 0.082 20 0 "[ . 1 . 2]" 1
55 1 10 TYR HA 1 10 TYR QD . . 3.100 2.918 2.912 2.922 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR HA 1 11 CYS H . . 2.500 2.247 2.246 2.249 . 0 0 "[ . 1 . 2]" 1
57 1 10 TYR HA 1 19 GLN H . . 3.800 4.419 4.417 4.421 0.621 18 20 [*-***************+**] 1
58 1 10 TYR QB 1 10 TYR QE . . 3.800 3.935 3.935 3.936 0.136 6 0 "[ . 1 . 2]" 1
59 1 10 TYR QB 1 19 GLN H . . 3.500 2.965 2.959 2.971 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR QD 1 11 CYS H . . 3.100 2.965 2.961 2.970 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR QD 1 19 GLN H . . 4.100 3.983 3.979 3.988 . 0 0 "[ . 1 . 2]" 1
62 1 10 TYR QD 1 19 GLN QB . . 3.700 3.740 3.739 3.742 0.042 5 0 "[ . 1 . 2]" 1
63 1 10 TYR QD 1 19 GLN QG . . 3.600 2.290 2.289 2.291 . 0 0 "[ . 1 . 2]" 1
64 1 10 TYR QE 1 11 CYS H . . 4.000 4.088 4.085 4.090 0.090 15 0 "[ . 1 . 2]" 1
65 1 10 TYR QE 1 19 GLN QG . . 4.100 4.130 4.129 4.131 0.031 10 0 "[ . 1 . 2]" 1
66 1 11 CYS H 1 11 CYS HA . . 2.800 2.924 2.923 2.924 0.124 17 0 "[ . 1 . 2]" 1
67 1 11 CYS H 1 11 CYS QB . . 3.100 2.625 2.622 2.627 . 0 0 "[ . 1 . 2]" 1
68 1 11 CYS H 1 19 GLN H . . 4.100 4.282 4.280 4.285 0.185 19 0 "[ . 1 . 2]" 1
69 1 11 CYS H 1 19 GLN QB . . 4.900 5.066 5.064 5.068 0.168 5 0 "[ . 1 . 2]" 1
70 1 11 CYS H 1 19 GLN QG . . 3.900 4.153 4.150 4.154 0.254 4 0 "[ . 1 . 2]" 1
71 1 11 CYS HA 1 13 ARG H . . 5.000 5.318 5.316 5.322 0.322 15 0 "[ . 1 . 2]" 1
72 1 11 CYS HA 1 19 GLN H . . 3.700 2.878 2.875 2.879 . 0 0 "[ . 1 . 2]" 1
73 1 12 ASN H 1 12 ASN HA . . 3.000 2.888 2.887 2.888 . 0 0 "[ . 1 . 2]" 1
74 1 12 ASN H 1 12 ASN QB . . 2.800 2.182 2.178 2.187 . 0 0 "[ . 1 . 2]" 1
75 1 12 ASN H 1 13 ARG H . . 4.400 4.233 4.232 4.237 . 0 0 "[ . 1 . 2]" 1
76 1 12 ASN H 1 17 LYS QB . . 3.900 3.466 3.462 3.473 . 0 0 "[ . 1 . 2]" 1
77 1 12 ASN H 1 18 CYS HA . . 2.700 2.282 2.279 2.284 . 0 0 "[ . 1 . 2]" 1
78 1 12 ASN HA 1 12 ASN QD . . 3.300 3.576 3.562 3.582 0.282 4 0 "[ . 1 . 2]" 1
79 1 12 ASN HA 1 13 ARG H . . 2.500 2.190 2.189 2.191 . 0 0 "[ . 1 . 2]" 1
80 1 12 ASN QB 1 12 ASN QD . . 2.700 2.073 2.071 2.078 . 0 0 "[ . 1 . 2]" 1
81 1 12 ASN QB 1 13 ARG H . . 3.500 3.889 3.886 3.892 0.392 20 0 "[ . 1 . 2]" 1
82 1 12 ASN QB 1 14 ARG H . . 3.600 3.720 3.713 3.728 0.128 18 0 "[ . 1 . 2]" 1
83 1 12 ASN QB 1 17 LYS H . . 3.400 3.816 3.812 3.818 0.418 19 0 "[ . 1 . 2]" 1
84 1 12 ASN QB 1 18 CYS H . . 4.500 4.733 4.730 4.736 0.236 20 0 "[ . 1 . 2]" 1
85 1 12 ASN QD 1 15 THR MG . . 5.100 5.292 5.285 5.299 0.199 2 0 "[ . 1 . 2]" 1
86 1 13 ARG H 1 13 ARG HA . . 3.000 2.749 2.748 2.750 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG H 1 13 ARG QB . . 2.800 2.471 2.214 2.612 . 0 0 "[ . 1 . 2]" 1
88 1 13 ARG H 1 13 ARG QD . . 3.800 3.303 2.032 3.863 0.063 16 0 "[ . 1 . 2]" 1
89 1 13 ARG H 1 13 ARG QG . . 3.100 2.254 1.931 2.712 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG H 1 14 ARG H . . 4.000 3.922 3.918 3.924 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG HA 1 14 ARG H . . 2.700 2.399 2.398 2.402 . 0 0 "[ . 1 . 2]" 1
92 1 13 ARG HA 1 16 GLY H . . 5.400 5.570 5.567 5.572 0.172 19 0 "[ . 1 . 2]" 1
93 1 14 ARG H 1 14 ARG HA . . 3.000 2.916 2.915 2.917 . 0 0 "[ . 1 . 2]" 1
94 1 14 ARG H 1 14 ARG QB . . 2.900 2.798 2.781 2.810 . 0 0 "[ . 1 . 2]" 1
95 1 14 ARG H 1 14 ARG QD . . 3.700 3.934 3.914 3.988 0.288 18 0 "[ . 1 . 2]" 1
96 1 14 ARG H 1 14 ARG QG . . 3.100 3.084 3.057 3.133 0.033 18 0 "[ . 1 . 2]" 1
97 1 14 ARG H 1 15 THR H . . 4.100 4.219 4.217 4.223 0.123 18 0 "[ . 1 . 2]" 1
98 1 14 ARG H 1 15 THR HA . . 4.700 5.067 5.065 5.068 0.368 19 0 "[ . 1 . 2]" 1
99 1 14 ARG H 1 15 THR MG . . 5.000 5.230 5.226 5.235 0.235 14 0 "[ . 1 . 2]" 1
100 1 14 ARG H 1 16 GLY H . . 5.200 3.721 3.720 3.723 . 0 0 "[ . 1 . 2]" 1
101 1 14 ARG HA 1 15 THR H . . 2.800 2.877 2.871 2.880 0.080 16 0 "[ . 1 . 2]" 1
102 1 14 ARG HA 1 16 GLY H . . 4.200 4.599 4.597 4.601 0.401 10 0 "[ . 1 . 2]" 1
103 1 14 ARG QB 1 15 THR H . . 2.900 1.730 1.708 1.742 . 0 0 "[ . 1 . 2]" 1
104 1 14 ARG QB 1 16 GLY H . . 3.700 4.078 4.074 4.082 0.382 19 0 "[ . 1 . 2]" 1
105 1 14 ARG QG 1 15 THR H . . 3.500 3.835 3.829 3.841 0.341 4 0 "[ . 1 . 2]" 1
106 1 15 THR H 1 15 THR HA . . 2.900 2.849 2.848 2.850 . 0 0 "[ . 1 . 2]" 1
107 1 15 THR H 1 15 THR MG . . 2.700 1.978 1.975 1.981 . 0 0 "[ . 1 . 2]" 1
108 1 15 THR H 1 16 GLY H . . 4.000 3.766 3.763 3.767 . 0 0 "[ . 1 . 2]" 1
109 1 15 THR H 1 16 GLY QA . . 4.700 5.073 5.071 5.076 0.376 18 0 "[ . 1 . 2]" 1
110 1 15 THR HA 1 16 GLY H . . 2.600 2.485 2.483 2.486 . 0 0 "[ . 1 . 2]" 1
111 1 15 THR MG 1 16 GLY H . . 4.200 4.048 4.047 4.049 . 0 0 "[ . 1 . 2]" 1
112 1 15 THR MG 1 17 LYS H . . 4.100 4.484 4.478 4.492 0.392 14 0 "[ . 1 . 2]" 1
113 1 16 GLY H 1 16 GLY QA . . 2.500 2.203 2.203 2.204 . 0 0 "[ . 1 . 2]" 1
114 1 16 GLY H 1 17 LYS H . . 2.500 2.796 2.792 2.800 0.300 16 0 "[ . 1 . 2]" 1
115 1 16 GLY H 1 17 LYS QB . . 4.500 4.373 4.368 4.378 . 0 0 "[ . 1 . 2]" 1
116 1 16 GLY QA 1 17 LYS H . . 2.700 2.573 2.572 2.574 . 0 0 "[ . 1 . 2]" 1
117 1 16 GLY QA 1 18 CYS H . . 4.000 4.137 4.135 4.141 0.141 14 0 "[ . 1 . 2]" 1
118 1 17 LYS H 1 17 LYS HA . . 2.500 2.947 2.947 2.948 0.448 16 0 "[ . 1 . 2]" 1
119 1 17 LYS H 1 17 LYS QB . . 3.100 2.351 2.349 2.353 . 0 0 "[ . 1 . 2]" 1
120 1 17 LYS H 1 17 LYS QG . . 3.700 3.501 3.445 3.719 0.019 16 0 "[ . 1 . 2]" 1
121 1 17 LYS H 1 18 CYS H . . 3.300 3.676 3.675 3.677 0.377 1 0 "[ . 1 . 2]" 1
122 1 17 LYS H 1 18 CYS QB . . 4.000 4.291 4.288 4.293 0.293 1 0 "[ . 1 . 2]" 1
123 1 17 LYS HA 1 18 CYS H . . 2.500 2.349 2.348 2.350 . 0 0 "[ . 1 . 2]" 1
124 1 17 LYS QB 1 18 CYS H . . 3.600 3.878 3.876 3.879 0.279 11 0 "[ . 1 . 2]" 1
125 1 17 LYS QG 1 18 CYS H . . 4.100 4.248 4.243 4.256 0.156 14 0 "[ . 1 . 2]" 1
126 1 18 CYS H 1 18 CYS HA . . 2.700 2.946 2.946 2.947 0.247 6 0 "[ . 1 . 2]" 1
127 1 18 CYS H 1 18 CYS QB . . 2.900 2.444 2.442 2.445 . 0 0 "[ . 1 . 2]" 1
128 1 18 CYS HA 1 19 GLN H . . 2.500 2.341 2.339 2.343 . 0 0 "[ . 1 . 2]" 1
129 1 19 GLN H 1 19 GLN HA . . 2.700 2.942 2.941 2.943 0.243 2 0 "[ . 1 . 2]" 1
130 1 19 GLN H 1 19 GLN QB . . 2.800 2.915 2.914 2.915 0.115 5 0 "[ . 1 . 2]" 1
131 1 19 GLN H 1 19 GLN QG . . 3.000 2.368 2.367 2.370 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLN HA 1 20 ARG H . . 2.700 2.433 2.432 2.434 . 0 0 "[ . 1 . 2]" 1
133 1 19 GLN QB 1 21 PHE HZ . . 4.000 4.118 4.117 4.119 0.119 17 0 "[ . 1 . 2]" 1
134 1 19 GLN QG 1 21 PHE HZ . . 4.400 4.685 4.684 4.686 0.286 14 0 "[ . 1 . 2]" 1
135 1 20 ARG H 1 20 ARG HA . . 3.000 2.925 2.924 2.925 . 0 0 "[ . 1 . 2]" 1
136 1 20 ARG H 1 20 ARG QB . . 3.300 2.927 2.617 3.191 . 0 0 "[ . 1 . 2]" 1
137 1 20 ARG H 1 20 ARG QG . . 3.600 2.775 2.119 3.574 . 0 0 "[ . 1 . 2]" 1
138 1 21 PHE H 1 21 PHE HA . . 2.700 2.892 2.892 2.893 0.193 6 0 "[ . 1 . 2]" 1
139 1 21 PHE H 1 21 PHE QB . . 2.900 2.546 2.545 2.548 . 0 0 "[ . 1 . 2]" 1
140 1 21 PHE H 1 21 PHE QD . . 3.400 2.956 2.955 2.958 . 0 0 "[ . 1 . 2]" 1
141 1 21 PHE H 1 21 PHE QE . . 4.400 4.377 4.376 4.379 . 0 0 "[ . 1 . 2]" 1
142 1 21 PHE HA 1 21 PHE QD . . 3.000 2.077 2.075 2.079 . 0 0 "[ . 1 . 2]" 1
143 1 21 PHE HA 1 21 PHE QE . . 4.100 4.433 4.431 4.435 0.335 10 0 "[ . 1 . 2]" 1
144 1 21 PHE QB 1 21 PHE QD . . 2.800 2.258 2.257 2.259 . 0 0 "[ . 1 . 2]" 1
145 1 21 PHE QB 1 21 PHE QE . . 3.900 3.965 3.964 3.965 0.065 6 0 "[ . 1 . 2]" 1
stop_
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